Gaussian 09 GINC-KIMIK2035 CBGUSER 000044096 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 207.59149999999994 0 1 AuxInfo=1/0/N:6,7,8,9,11,12,13,14,3,4,10,15,5,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:30ClOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s1s13s14;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22631.inp" -scrdir="/scratch/" chk=000044096.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000044096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 5 26 5 6 7 16 5 8 9 17 10 7 18 19 20 21 9 22 23 24 25 11 12 13 27 14 28 15 29 15 30 1.721 1.4488 0.9629 1.5282 1.4791 1.4793 1.083 1.5317 1.4775 1.4776 1.0822 1.4916 1.5005 1.0871 1.0782 1.0822 1.0843 1.5006 1.0841 1.0824 1.0784 1.0872 1.3948 1.3949 1.395 1.0844 1.3949 1.0863 1.3949 1.0871 1.3947 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 5 6 7 5 5 5 8 9 2 2 2 3 3 4 3 3 7 7 18 3 3 6 6 20 4 4 9 9 22 4 4 8 8 24 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 6 7 16 16 16 8 9 17 17 17 3 4 10 4 10 10 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 114.253 117.7211 117.7245 113.9859 117.9966 118.5539 117.6073 117.6081 114.9953 119.9508 114.8786 105.2488 105.3401 112.5622 109.8322 110.931 112.542 116.8203 125.9405 116.9889 117.5495 110.892 120.9914 117.6909 117.9488 117.4537 113.1921 117.6688 120.5296 117.5441 118.2457 113.2947 126.0456 116.9597 117.3746 116.9341 110.8508 120.0036 119.9916 120.0048 119.989 122.6544 117.3384 119.9979 121.4903 118.5105 120.0075 119.2272 120.7645 120.0037 119.204 120.7923 119.9982 120.0046 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 26 26 26 6 6 6 7 7 7 16 16 16 5 5 16 16 5 5 16 16 8 8 8 9 9 9 17 17 17 5 5 17 17 5 5 17 17 2 2 3 3 4 4 18 18 19 19 22 22 23 23 5 5 12 12 5 5 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 30 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 4 10 2 4 10 2 4 10 2 4 10 18 19 18 19 20 21 20 21 2 3 10 2 3 10 2 3 10 22 23 22 23 24 25 24 25 11 12 11 12 11 12 20 21 20 21 24 25 24 25 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 1 14 1 14 1 13 1 13 -57.6827 58.3842 -178.6289 32.9589 -79.9837 154.9679 -36.9583 -149.9009 85.0507 177.4682 64.5256 -60.5228 144.9716 -4.3536 1.8943 -147.4309 1.7027 -144.8142 145.6837 -0.8333 37.9701 150.8536 -85.0298 -31.9577 80.9258 -154.9576 -172.0987 -59.2152 64.9015 144.7642 -1.0886 -3.6278 -149.4806 4.5917 -145.1832 144.7779 -4.997 -152.3647 27.6963 89.9997 -89.9394 -33.5074 146.5535 -141.9223 -0.841 -6.1112 134.97 -134.8687 0.5832 6.9897 142.4416 -179.9315 -1.527 0.0075 178.4121 179.9362 0.3548 -0.0028 -179.5842 -0.0113 179.6541 -178.4992 1.1663 0.0019 -179.9 179.5957 -0.3062 179.9512 0.0104 0.2911 -179.6498 -179.9466 -0.0057 -0.0462 179.8947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 172 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 7154 LenP2D= 24106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.43D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00200 0.00418 0.01090 0.01681 0.02018 0.02033 0.02100 0.02156 0.02157 0.02157 0.02159 0.02161 0.02166 0.02174 0.02393 0.02403 0.03240 0.03261 0.03266 0.03567 0.03621 0.04084 0.04147 0.04305 0.06090 0.06781 0.08461 0.09862 0.09919 0.10349 0.10686 0.10961 0.11677 0.14796 0.15027 0.15861 0.15910 0.15991 0.16004 0.16024 0.16055 0.16444 0.17200 0.17475 0.18166 0.19777 0.22026 0.22384 0.23983 0.25024 0.25713 0.27201 0.27648 0.29970 0.30513 0.30717 0.31441 0.33230 0.34018 0.34691 0.35133 0.35141 0.35162 0.35197 0.35301 0.35404 0.35499 0.35603 0.35667 0.35673 0.35775 0.35968 0.36166 0.36428 0.38639 0.40218 0.42360 0.42636 0.46315 0.46601 0.46731 0.49612 0.55061 RFO step: Lambda=-5.18233938D-06. 1 2 3 0.00187049 0.00000189 0.00000000 0.00001119 0.00001109 0.00001109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.45268 2.78515 1.87129 2.92266 2.90065 2.88815 2.07259 2.92084 2.88658 2.90662 2.07264 2.90572 2.90918 2.06686 2.07106 2.06720 2.06606 2.90695 2.06656 2.06802 2.06954 2.06666 2.67991 2.67387 2.66676 2.07154 2.67207 2.06409 2.66147 2.06718 2.65729 2.06758 1.88194 2.13491 2.11138 1.96157 2.01611 2.02660 2.11782 2.14337 1.96298 2.02525 2.00113 1.93092 1.92985 1.84937 1.91472 1.90902 1.92911 2.05670 2.09029 2.07305 2.05052 1.97836 2.03516 2.07031 2.03989 2.07104 2.00843 2.07145 2.03772 2.07432 2.03932 2.00337 2.09458 2.05330 2.04134 2.07526 1.98250 2.09417 2.11712 2.07184 2.11453 2.10345 2.06518 2.11083 2.07523 2.09711 2.07140 2.10912 2.10267 2.07498 2.10596 2.10224 2.07789 2.08252 2.12278 -1.09813 1.02674 3.11762 0.59261 -1.54115 2.62338 -0.67008 -2.80384 1.36069 3.11082 0.97706 -1.14159 2.46688 -0.06257 -0.03358 -2.56303 0.08590 -2.43467 2.56588 0.04532 0.85212 2.98652 -1.19013 -0.41505 1.71935 -2.45730 -2.91937 -0.78497 1.32156 2.42271 -0.09387 -0.06807 -2.58466 0.08043 -2.45919 2.57227 0.03265 -3.07089 0.08212 1.13040 -1.99977 -0.97953 2.17348 -2.54996 -0.02037 -0.05931 2.47028 -2.46034 0.02729 0.06356 2.55119 -3.12651 0.02222 0.00396 -3.13050 3.12870 -0.01796 -0.00161 3.13491 -0.00240 3.14064 3.13221 -0.00793 -0.00221 3.13968 -3.13867 0.00322 -3.14110 -0.00158 -0.00095 3.13857 -3.13982 0.00385 0.00148 -3.13804 0.00040 0.00023 -0.00011 -0.00029 0.00004 -0.00008 0.00002 -0.00002 -0.00005 -0.00018 0.00004 -0.00009 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00009 -0.00002 -0.00001 -0.00014 0.00000 0.00017 -0.00003 0.00000 0.00006 -0.00015 -0.00002 0.00000 -0.00004 -0.00006 0.00012 0.00009 0.00004 -0.00017 -0.00012 -0.00013 -0.00012 0.00017 -0.00004 -0.00002 -0.00015 0.00000 0.00006 0.00017 -0.00001 -0.00008 0.00003 -0.00005 0.00001 -0.00001 0.00003 -0.00002 0.00004 0.00003 -0.00003 -0.00002 0.00006 -0.00012 0.00004 -0.00014 0.00012 -0.00008 0.00004 -0.00005 0.00002 0.00004 -0.00010 -0.00002 0.00013 -0.00006 0.00001 0.00005 -0.00006 0.00002 0.00005 -0.00009 0.00002 0.00007 -0.00007 0.00005 0.00002 -0.00005 -0.00011 0.00016 0.00005 0.00016 0.00010 0.00003 0.00002 0.00002 -0.00007 -0.00008 -0.00008 -0.00003 -0.00004 -0.00005 -0.00004 -0.00008 -0.00004 -0.00008 0.00006 0.00008 0.00008 0.00010 -0.00002 -0.00010 -0.00006 0.00002 -0.00006 -0.00001 -0.00002 -0.00010 -0.00005 0.00008 -0.00006 0.00001 -0.00013 -0.00006 -0.00008 0.00004 0.00002 -0.00011 -0.00008 0.00003 0.00007 -0.00012 -0.00008 -0.00001 -0.00004 0.00003 0.00000 -0.00004 -0.00002 0.00004 0.00007 0.00001 -0.00002 -0.00002 -0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00191 -0.00061 -0.00003 0.00122 -0.00058 0.00002 -0.00017 -0.00036 0.00044 0.00099 -0.00030 -0.00059 -0.00103 0.00008 -0.00012 -0.00026 -0.00001 -0.00157 0.00003 -0.00004 0.00001 -0.00031 0.00034 0.00003 -0.00034 -0.00025 -0.00047 0.00007 0.00007 -0.00005 0.00018 -0.00001 0.00077 -0.00215 0.00035 -0.00087 0.00206 0.00145 0.00164 -0.00036 -0.00149 0.00145 0.00032 0.00000 0.00096 -0.00161 -0.00167 -0.00087 0.00327 0.00024 -0.00051 -0.00096 0.00117 -0.00009 0.00049 -0.00019 -0.00006 -0.00041 0.00012 -0.00029 0.00187 -0.00112 0.00050 -0.00080 0.00278 -0.00061 -0.00149 -0.00048 -0.00029 0.00200 -0.00178 -0.00023 0.00002 0.00007 -0.00013 0.00008 0.00061 -0.00072 0.00026 -0.00001 -0.00025 0.00030 -0.00037 0.00007 0.00014 0.00029 -0.00044 -0.00171 -0.00317 0.00028 0.00826 0.00818 0.00575 0.00942 0.00935 0.00692 0.00749 0.00742 0.00499 0.00008 0.00073 0.00187 0.00252 -0.00261 -0.00334 -0.00141 -0.00214 0.01198 0.01148 0.01146 0.01249 0.01200 0.01198 0.01487 0.01437 0.01436 0.00242 0.00141 0.00036 -0.00064 0.00476 0.00153 0.00172 -0.00152 0.02484 0.02851 0.02622 0.02989 0.02673 0.03041 0.00145 0.00092 0.00162 0.00109 0.00442 0.00078 0.00181 -0.00183 0.00382 0.00792 0.00017 0.00427 -0.00403 -0.00677 -0.00047 -0.00321 0.00074 0.00108 -0.00328 -0.00293 -0.00016 -0.00039 0.00262 0.00238 -0.00084 -0.00140 -0.00118 -0.00174 0.00055 0.00111 0.00078 0.00135 0.00198 0.00021 -0.00016 -0.00129 0.00076 0.00002 -0.00003 -0.00059 -0.00090 -0.00131 0.00007 0.00130 0.00028 -0.00019 -0.00016 0.00010 -0.00018 0.00122 -0.00013 0.00002 -0.00019 0.00029 -0.00067 0.00005 0.00026 0.00022 0.00023 -0.00027 -0.00033 -0.00010 -0.00039 -0.00009 0.00030 0.00204 -0.00136 0.00060 -0.00116 -0.00052 -0.00200 0.00105 0.00062 -0.00065 0.00000 0.00080 -0.00158 0.00206 0.00234 0.00053 -0.00421 -0.00060 0.00062 0.00053 -0.00134 0.00055 -0.00061 -0.00045 0.00040 -0.00048 0.00060 -0.00052 -0.00164 0.00039 0.00022 0.00115 -0.00148 0.00049 0.00231 0.00030 -0.00079 -0.00159 0.00145 0.00018 -0.00005 0.00053 -0.00047 0.00003 -0.00088 0.00085 -0.00029 0.00001 0.00028 -0.00051 0.00045 0.00005 -0.00030 -0.00032 0.00062 0.00205 0.00448 -0.00021 -0.00807 -0.00819 -0.00479 -0.00825 -0.00836 -0.00497 -0.00615 -0.00627 -0.00287 0.00164 0.00047 -0.00095 -0.00212 0.00214 0.00268 0.00033 0.00088 -0.01394 -0.01241 -0.01293 -0.01460 -0.01308 -0.01359 -0.01727 -0.01574 -0.01626 -0.00287 -0.00163 0.00017 0.00142 -0.00582 -0.00241 -0.00289 0.00052 -0.02231 -0.02695 -0.02470 -0.02933 -0.02527 -0.02991 -0.00188 -0.00079 -0.00209 -0.00101 -0.00392 -0.00135 -0.00061 0.00196 -0.00384 -0.00735 0.00068 -0.00283 0.00450 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0.00211 0.00171 0.00119 0.00092 0.00040 -0.00047 -0.00065 -0.00108 -0.00127 -0.00196 -0.00093 -0.00149 -0.00211 -0.00108 -0.00164 -0.00238 -0.00135 -0.00191 -0.00046 -0.00022 0.00055 0.00079 -0.00107 -0.00088 -0.00118 -0.00099 0.00252 0.00156 0.00152 0.00056 0.00147 0.00051 -0.00042 0.00013 -0.00047 0.00008 0.00052 -0.00058 0.00121 0.00012 -0.00008 0.00053 0.00086 0.00146 0.00042 0.00004 -0.00053 -0.00091 -0.00043 -0.00040 -0.00101 -0.00099 -0.00021 0.00009 0.00017 0.00048 -0.00026 -0.00034 -0.00029 -0.00037 0.00058 0.00066 0.00027 0.00036 3.45275 2.78475 1.87110 2.92259 2.90083 2.88820 2.07238 2.91989 2.88612 2.90631 2.07240 2.90643 2.90842 2.06675 2.07078 2.06704 2.06587 2.90661 2.06646 2.06801 2.06937 2.06664 2.67957 2.67395 2.66667 2.07150 2.67183 2.06389 2.66121 2.06703 2.65709 2.06748 1.88300 2.13479 2.11036 1.96130 2.01701 2.02753 2.11746 2.14406 1.96211 2.02603 2.00144 1.93171 1.92921 1.84978 1.91541 1.90870 1.92816 2.05634 2.09039 2.07261 2.05036 1.97882 2.03503 2.06967 2.04023 2.07015 2.00915 2.07064 2.03796 2.07359 2.04003 2.00372 2.09587 2.05317 2.04214 2.07507 1.98143 2.09457 2.11679 2.07179 2.11451 2.10405 2.06459 2.11095 2.07496 2.09725 2.07137 2.10912 2.10270 2.07477 2.10605 2.10237 2.07773 2.08249 2.12296 -1.09779 1.02806 3.11769 0.59280 -1.54114 2.62434 -0.66892 -2.80285 1.36262 3.11216 0.97822 -1.13949 2.46859 -0.06138 -0.03266 -2.56263 0.08543 -2.43531 2.56480 0.04405 0.85017 2.98559 -1.19162 -0.41716 1.71827 -2.45894 -2.92175 -0.78632 1.31965 2.42225 -0.09409 -0.06752 -2.58387 0.07935 -2.46007 2.57109 0.03166 -3.06837 0.08368 1.13192 -1.99922 -0.97806 2.17400 -2.55038 -0.02024 -0.05978 2.47036 -2.45982 0.02671 0.06477 2.55130 -3.12658 0.02275 0.00481 -3.12904 3.12912 -0.01792 -0.00214 3.13401 -0.00283 3.14024 3.13120 -0.00892 -0.00242 3.13978 -3.13850 0.00370 -3.14136 -0.00192 -0.00124 3.13820 -3.13924 0.00451 0.00175 -3.13768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000397 0.000081 0.006643 0.001870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.761496e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 5 26 5 6 7 16 5 8 9 17 10 7 18 19 20 21 9 22 23 24 25 11 12 13 27 14 28 15 29 15 30 1.8271 1.4738 0.9902 1.5466 1.535 1.5283 1.0968 1.5456 1.5275 1.5381 1.0968 1.5376 1.5395 1.0937 1.096 1.0939 1.0933 1.5383 1.0936 1.0944 1.0952 1.0936 1.4181 1.415 1.4112 1.0962 1.414 1.0923 1.4084 1.0939 1.4062 1.0941 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 5 6 7 5 5 5 8 9 2 2 2 3 3 4 3 3 7 7 18 3 3 6 6 20 4 4 9 9 22 4 4 8 8 24 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 6 7 16 16 16 8 9 17 17 17 3 4 10 4 10 10 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 107.8272 122.3213 120.9732 112.3895 115.5144 116.1154 121.3419 122.806 112.4704 116.038 114.656 110.6337 110.5724 105.961 109.7052 109.3787 110.53 117.8401 119.7649 118.7771 117.4864 113.3517 116.6061 118.6198 116.8768 118.6616 115.0744 118.6854 116.753 118.8496 116.8442 114.7845 120.0105 117.6452 116.9602 118.9037 113.5886 119.987 121.3021 118.7077 121.1537 120.5188 118.3262 120.9419 118.9017 120.1557 118.6823 120.8437 120.4739 118.8876 120.6628 120.4496 119.0541 119.3196 121.6261 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 26 26 26 6 6 6 7 7 7 16 16 16 5 5 16 16 5 5 16 16 8 8 8 9 9 9 17 17 17 5 5 17 17 5 5 17 17 2 2 3 3 4 4 18 18 19 19 22 22 23 23 5 5 12 12 5 5 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 4 10 2 4 10 2 4 10 2 4 10 18 19 18 19 20 21 20 21 2 3 10 2 3 10 2 3 10 22 23 22 23 24 25 24 25 11 12 11 12 11 12 20 21 20 21 24 25 24 25 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 1 14 1 14 1 13 1 -62.9185 58.8281 178.6266 33.954 -88.3015 150.3085 -38.3928 -160.6483 77.9617 178.237 55.9815 -65.4085 141.3419 -3.5852 -1.924 -146.851 4.9217 -139.4961 147.0142 2.5964 48.8231 171.1151 -68.1894 -23.7806 98.5114 -140.7931 -167.2676 -44.9756 75.7199 138.8113 -5.3785 -3.9 -148.0898 4.608 -140.9011 147.38 1.8709 -175.9492 4.7051 64.7671 -114.5785 -56.1229 124.5315 -146.1019 -1.1672 -3.3982 141.5366 -140.9669 1.5635 3.6418 146.1722 -179.1357 1.2731 0.2268 -179.3644 179.2614 -1.0289 -0.0924 179.6173 -0.1375 179.9456 179.4624 -0.4544 -0.1265 179.8907 -179.8326 0.1846 -179.9718 -0.0904 -0.0547 179.8267 -179.8982 0.2208 0.0847 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.59149999999994 AuxInfo=1/0/N:6,7,8,9,11,12,13,14,3,4,10,15,5,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:30ClOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s1s13s14;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.693667 0.000000 6.700798 2.366247 0.000000 6.740446 2.370529 2.504012 0.000000 6.002300 1.448791 1.528227 1.531747 0.000000 8.089574 2.709799 1.479138 3.258795 2.574163 0.000000 7.132146 2.736818 1.479285 3.813373 2.574333 1.500544 0.000000 7.184982 2.746027 3.814244 1.477515 2.574268 4.351656 4.935920 0.000000 8.125537 2.705733 3.266083 1.477572 2.574327 3.377835 4.348732 1.500630 0.000000 4.510733 2.445821 2.487748 2.514510 1.491569 3.810325 3.301400 3.327740 3.828201 0.000000 4.000196 3.694191 3.313100 2.884159 2.500193 4.746932 4.362835 3.696972 4.350463 1.394813 0.000000 4.000043 2.814387 3.312470 3.744300 2.500128 4.455445 3.567153 4.314671 4.885308 1.394913 2.416033 0.000000 2.703323 4.821950 4.532990 4.244063 3.781970 5.990071 5.384637 4.879080 5.693046 2.415881 1.394961 2.789619 0.000000 2.703307 4.186303 4.532545 4.869569 3.781922 5.761833 4.762913 5.362198 6.111414 2.415992 2.789809 1.394863 2.415831 0.000000 1.721010 5.018990 5.033099 5.070416 4.281291 6.419812 5.551616 5.598907 6.451499 2.789723 2.416147 2.415911 1.394861 1.394740 0.000000 6.621362 3.349099 1.082980 2.831898 2.203159 2.205584 2.211928 4.286131 3.761965 2.796404 3.179893 3.777353 4.341893 4.796737 5.030017 0.000000 6.744898 3.355075 2.805853 1.082165 2.217690 3.699403 4.263245 2.225009 2.167872 2.875990 2.760242 4.246508 4.090128 5.209798 5.146905 2.706801 0.000000 8.843436 3.772004 2.195632 3.931278 3.479394 1.087143 2.216786 5.095526 3.949979 4.670207 5.433256 5.398298 6.675402 6.646979 7.203643 2.478265 4.147541 0.000000 8.630012 2.488961 2.285304 3.377663 2.864568 1.078232 2.216044 4.147384 3.086803 4.236623 5.287808 4.797581 6.560596 6.172305 6.936121 3.154332 4.034140 1.783393 0.000000 6.998588 2.460393 2.237888 4.162571 2.780377 2.223746 1.082223 5.045813 4.638539 3.355335 4.612655 3.241185 5.526420 4.446471 5.457943 3.122049 4.804414 3.092908 2.508531 0.000000 7.354379 3.801709 2.203334 4.691975 3.483251 2.219799 1.084282 5.916334 5.299439 3.979942 4.877532 4.161581 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0.000000 6.991431 2.659062 2.242768 4.279123 2.837321 2.255938 1.093916 5.408964 5.075958 3.329836 4.314722 3.552757 5.254831 4.646400 5.373097 3.130099 4.770774 3.159156 2.540489 0.000000 7.301686 4.040711 2.265377 4.783400 3.567339 2.275935 1.093313 6.183458 5.771412 3.972225 4.416333 4.587261 5.328098 5.474021 5.780242 2.535319 4.865530 2.590465 3.151124 1.845452 0.000000 7.248100 4.129806 4.768210 2.265576 3.567642 5.704618 6.167482 1.093576 2.277205 3.925892 4.148651 4.735242 5.096129 5.586524 5.725994 4.868693 2.534883 6.287989 5.680444 6.376669 6.996675 0.000000 6.767505 2.803679 4.326260 2.244070 2.846818 5.174334 5.437959 1.094351 2.254843 3.198441 3.998040 3.578833 4.930099 4.592558 5.163107 4.807873 3.133524 6.006246 4.955622 5.346046 6.394892 1.843065 0.000000 8.668808 2.644199 3.771807 2.291329 2.945616 3.858883 4.764713 2.256829 1.095155 4.241053 5.179518 4.918752 6.457550 6.249159 6.893516 4.412414 3.155043 4.507341 3.304136 4.840956 5.788757 3.144702 2.529740 0.000000 9.043244 3.979137 4.185231 2.263367 3.590439 4.443878 5.496026 2.277858 1.093628 4.779059 5.264220 5.793312 6.564312 6.999499 7.311463 4.390981 2.503468 4.765602 4.220021 5.884410 6.357037 2.594684 3.159459 1.831376 0.000000 7.729744 0.990245 2.670770 2.636945 2.011568 2.697405 3.145554 3.231209 2.644178 3.271080 4.518372 3.677671 5.730567 5.089606 5.942224 3.666230 3.586210 3.679901 2.116342 2.926184 4.237237 4.314787 3.116007 2.066705 3.575112 0.000000 4.955585 4.171051 3.026767 2.888624 2.770684 4.520305 4.184034 3.826258 4.401104 2.189001 1.096212 3.438314 2.158974 3.919363 3.411768 2.477878 2.413336 4.969118 5.218256 4.686229 4.463720 4.013044 4.286416 5.153785 4.887583 4.773099 0.000000 4.976540 2.263666 3.804784 3.925357 2.765029 4.712864 3.970771 4.180031 4.767076 2.165420 3.424297 1.092267 3.920297 2.178110 3.422526 4.544512 4.719747 5.767763 4.702482 3.331423 4.739971 5.024386 3.547391 4.649807 5.834923 3.207863 4.339332 0.000000 2.924601 5.858630 5.138949 5.091947 4.743789 6.656218 5.891174 5.611607 6.570577 3.457654 2.184259 3.921953 1.093905 3.445722 2.177808 4.693982 4.786164 7.177420 7.358378 6.143026 5.963841 5.627721 5.750544 7.267570 7.150897 6.681549 2.492318 5.014193 0.000000 2.928354 4.713830 5.652449 5.759820 4.757889 6.811223 5.762645 5.870559 6.838215 3.454005 3.917447 2.185049 3.446095 1.094114 2.175732 6.063966 6.289109 7.775108 7.025293 5.204335 6.193343 6.397741 5.232687 6.937639 7.846599 5.690063 5.013407 2.520685 4.345343 0.000000 0.9891833 0.2836973 0.2539157 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 7134 LenP2D= 23877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.41D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1038.36256554548 -1038.44334318959 -0.080777644112 -1038.66414853398 -0.220805344390 -1038.66888037086 -0.004731836884 -1038.68768752452 -0.018807153657 -1038.68838118108 -0.000693656556 -1038.68841443189 -0.000033250810 -1038.68841812617 -0.000003694283 -1038.68822676241 0.000191363757 -1038.68822706116 -0.000000298744 -1038.68822700627 0.000000054888 -1038.68822746473 -0.000000458457 -1038.68822746827 -0.000000003542 -1038.68822746877 -0.000000000506 -1038.68822746881 -0.000000000035 -1038.68822746881 -0.000000000005 -1038.68822747 16 1.035735395332e+03 -4.610254172414e+03 1.450578887171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21406252e+00 2.52855676e-03 -5.21321778e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047306990 0.000345474 -0.000743522 0.047676444 -0.004680210 0.036145867 0.022787064 0.030086644 -0.004999107 0.020421267 -0.032571820 -0.014035677 -0.035046341 0.005062702 -0.012178165 -0.038658606 -0.016652263 -0.013808793 0.010033027 -0.039689940 0.002063734 0.009941089 0.038605116 0.012266661 -0.040121935 0.017512881 -0.003469966 -0.012375121 0.001389298 0.012260870 0.005294978 0.001609479 -0.006842829 0.004106686 -0.006665545 0.005722038 0.004826075 0.005396668 -0.009681285 0.004589610 -0.007073759 0.008681563 -0.030281227 0.000268992 0.000742988 0.001398212 -0.000467103 -0.008465441 0.003397844 0.004045163 -0.007120541 -0.003985539 -0.001206526 -0.003818620 -0.004111031 0.008344152 0.006854341 0.003458545 0.003281212 0.006115838 0.001664637 -0.006188453 -0.003507152 0.001064816 0.007478119 -0.001098718 0.003818482 -0.005303907 0.004439366 -0.003975856 -0.009679837 0.004442813 -0.003599699 0.001864072 -0.003518758 -0.018060624 0.000504741 -0.006884846 -0.005214248 0.003851601 -0.002057223 -0.005683170 0.000472977 0.002514536 0.004532675 0.002245081 -0.002952836 0.004794955 -0.002185009 0.002932866 0.047676444 0.015130667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1038.71377561611 -1038.72138331200 -0.007607695891 -1038.72139901895 -0.000015706953 -1038.72140951760 -0.000010498649 -1038.72141386962 -0.000004352024 -1038.72157200465 -0.000158135025 -1038.72157220106 -0.000000196411 -1038.72157206349 0.000000137570 -1038.72157230749 -0.000000244002 -1038.72157231039 -0.000000002896 -1038.72157231055 -0.000000000160 -1038.72157231058 -0.000000000030 -1038.72157231058 -0.000000000007 -1038.72157231 13 1.034456306787e+03 -4.557497156418e+03 1.425018209897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.696290 -18.771489 -9.976437 -9.961669 -9.918470 -9.916983 -9.915390 -9.914767 -9.914619 -9.914496 -9.908673 -9.907473 -9.907012 -9.899959 -9.899423 -9.175343 -7.001012 -6.987410 -6.987106 -0.945089 -0.804681 -0.789088 -0.780789 -0.757615 -0.693239 -0.684441 -0.629720 -0.564787 -0.546462 -0.544692 -0.535730 -0.527732 -0.511761 -0.465268 -0.461121 -0.456947 -0.436147 -0.418434 -0.414135 -0.408650 -0.383505 -0.382633 -0.360238 -0.349324 -0.337339 -0.331370 -0.324333 -0.322604 -0.316363 -0.290760 -0.283831 -0.272303 -0.262609 -0.262088 -0.255634 -0.253030 -0.234775 -0.230917 -0.211369 -0.045125 -0.039485 -0.008688 0.024532 0.064190 0.070280 0.083045 0.085953 0.094822 0.100851 0.102760 0.109847 0.110150 0.125099 0.139140 0.140873 0.148538 0.150689 0.151679 0.168406 0.178597 0.201360 0.206814 0.214626 0.222310 0.223821 0.239865 0.249506 0.252522 0.255814 0.261828 0.269601 0.277474 0.281168 0.284290 0.298057 0.300106 0.301600 0.306551 0.320526 0.332829 0.340661 0.345016 0.360619 0.363072 0.364641 0.372530 0.374985 0.389196 0.403554 0.408131 0.413004 0.414889 0.420105 0.427393 0.438885 0.449643 0.460698 0.468047 0.473159 0.488432 0.503604 0.518630 0.518883 0.540628 0.556327 0.578090 0.613811 0.619195 0.637132 0.640695 0.692356 0.699638 0.711507 0.746428 0.751812 0.796037 0.810178 0.822126 0.845083 0.865015 0.894443 0.899257 0.926195 0.943039 0.953885 0.969941 0.970669 0.991268 1.007322 1.019196 1.052506 1.059073 1.092894 1.115633 1.123769 1.129749 1.164619 1.202860 1.208648 1.226174 1.262556 1.278374 1.294661 1.302093 1.319052 1.386337 1.396435 1.484793 1.799829 5.881695 5.912562 5.917180 8.812101 22.293489 22.469099 22.495962 22.536808 22.571137 22.607082 22.629399 22.632028 22.647527 22.660576 22.680484 22.701042 22.779460 41.562871 217.713593 137.016899 29.117187 15.960007 15.956578 15.954226 15.954616 15.956463 15.954640 15.956282 15.954534 15.957711 15.957740 15.954401 15.957352 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97452 1.01048 1.08651 0.92803 1.78191 1.80254 1.80317 0.22894 0.22790 0.22737 0.65785 0.91450 0.92763 0.57037 0.98452 0.97449 1.13233 0.85942 0.94105 0.94104 1.04667 1.32885 1.06654 0.27279 0.52628 0.36940 1.17426 0.81413 0.73187 0.52898 0.88092 0.85270 0.91017 0.07357 0.02005 0.18665 1.17425 0.81416 0.73131 0.53360 0.88205 0.85882 0.90383 0.08257 0.03283 0.15905 1.17448 0.81378 0.74035 0.60477 0.88919 0.88646 0.73380 0.03327 0.01446 -0.01462 1.17423 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0.19864 0.51226 0.23656 0.51203 0.23584 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.068588 -0.484362 -0.173289 -0.172490 0.124067 -0.522650 -0.491781 -0.484257 -0.534230 0.455127 -0.367652 -0.390446 -0.241800 -0.206569 -0.111324 0.232308 0.222973 0.243749 0.203796 0.245236 0.237455 0.236577 0.247426 0.208546 0.244169 0.332913 0.221141 0.290632 0.251188 0.252134 0.00000 -1.48309311e+00 1.14974906e-01 -4.89076003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7696 0.2922 -1.2431 3.9801 -101.7441 -97.4987 -90.0115 -0.3896 0.5434 -2.6807 -5.3260 -1.0806 6.4066 -0.3896 0.5434 -2.6807 -147.7055 5.1318 -9.6190 -25.6331 -1.3353 6.3480 -18.9383 -2.5310 -8.3267 -3.3481 -4360.1274 -1103.0582 -506.3875 -24.0374 -49.6486 -40.4654 -68.3485 -13.0192 -71.6187 -906.4651 -731.7214 -264.2266 -47.4794 12.5918 3.4539 0 -1038.7215723 5.243E-9 1.792E-4 -3.959744,-0.803391,4.7631349,-0.2896605,0.4040364,-1.9930069 C01 [X(C13H15Cl1O1)] -1.4830931 0.1149749 -0.489076 @ 0.000396931 0.000006595 0.000009619 -0.000197771 0.000033816 0.000269839 0.000113091 0.000153260 0.000867683 0.000028035 -0.000055976 0.000078326 0.000100068 0.000111952 -0.000590574 -0.000170733 -0.000066191 -0.000286985 0.000080776 0.000102973 -0.000250634 0.000211290 0.000247035 0.000048141 0.000038757 -0.000095737 -0.000043527 0.000143622 0.000106996 -0.000061699 -0.000337172 -0.000020850 0.000040850 -0.000036467 -0.000003790 -0.000003864 0.000392960 -0.000010698 0.000047155 0.000128002 -0.000071077 0.000092955 -0.000709102 0.000041708 -0.000129605 -0.000184835 -0.000128100 -0.000099911 -0.000005617 0.000183403 -0.000002724 0.000015386 0.000069106 0.000024701 0.000081369 -0.000039987 0.000054601 -0.000059722 -0.000015087 0.000013256 0.000078763 -0.000019704 0.000033416 -0.000063977 -0.000050060 -0.000009654 -0.000178762 -0.000202438 -0.000044826 0.000063100 -0.000037732 0.000004168 0.000030464 0.000004984 0.000007747 0.000112636 -0.000165333 -0.000082999 -0.000002184 -0.000083959 0.000009003 -0.000037813 -0.000029816 0.000033899 -0.000026314 0.000021380 0.000009521 -0.000004780 0.000013326 -0.000037879 207.59149999999994 AuxInfo=1/0/N:6,7,8,9,11,12,13,14,3,4,10,15,5,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:30ClOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s1s13s14;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000044096 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H15ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.59149999999994 0 1 AuxInfo=1/0/N:6,7,8,9,11,12,13,14,3,4,10,15,5,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:30ClOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s1s13s14;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27511.inp" -scrdir="/scratch/" chk=000044096-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000810 0.000195 0.088968 0.031566 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.977447e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.3010606969 188 432 188 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.59149999999994 AuxInfo=1/0/N:6,7,8,9,11,12,13,14,3,4,10,15,5,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:30ClOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s1s13s14;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.754912 0.000000 6.839182 2.484092 0.000000 6.884100 2.482369 2.528449 0.000000 6.185430 1.473839 1.546607 1.545639 0.000000 8.256191 2.991612 1.534956 3.468609 2.699380 0.000000 7.178696 2.987181 1.528345 3.947131 2.675962 1.539472 0.000000 7.087628 3.066609 3.970474 1.527512 2.679252 4.825739 5.280314 0.000000 8.227857 2.949985 3.572301 1.538119 2.707567 3.973104 4.831521 1.538295 0.000000 4.647974 2.404765 2.516844 2.533832 1.537641 3.916068 3.333617 3.266592 3.891787 0.000000 4.108159 3.744420 3.118483 3.065532 2.560317 4.650539 4.060035 3.823354 4.576737 1.418146 0.000000 4.113280 2.688275 3.580393 3.669345 2.574331 4.772144 3.952430 4.036930 4.791565 1.414950 2.437403 0.000000 2.796624 4.863118 4.414706 4.396006 3.867282 5.929613 5.124109 4.912396 5.865183 2.464396 1.411188 2.828065 0.000000 2.798527 4.099557 4.756372 4.839896 3.877125 6.028331 5.040698 5.080857 6.035890 2.461485 2.823350 1.413998 2.457212 0.000000 1.827083 4.980725 5.072223 5.111994 4.358383 6.499797 5.522108 5.433759 6.471829 2.820892 2.425452 2.428545 1.408388 1.406179 0.000000 6.776430 3.449044 1.096766 2.769929 2.210681 2.238139 2.239292 4.273754 3.969687 2.834015 2.906158 4.086519 4.172992 5.074229 5.087158 0.000000 6.975896 3.438521 2.690952 1.096794 2.210843 3.716476 4.217150 2.237656 2.230761 2.941301 2.973893 4.264007 4.296257 5.279373 5.271140 2.479604 0.000000 9.006365 4.043099 2.262829 4.099325 3.587455 1.093733 2.277581 5.511620 4.528028 4.773573 5.293069 5.744418 6.572785 6.946591 7.282771 2.518470 4.105769 0.000000 8.773064 2.720715 2.286373 3.588450 2.928466 1.095960 2.264622 4.716666 3.704939 4.295995 5.249595 4.984507 6.544720 6.334401 6.986624 3.157780 4.078116 1.829656 0.000000 6.991431 2.659062 2.242768 4.279122 2.837321 2.255939 1.093916 5.408963 5.075957 3.329835 4.314722 3.552757 5.254831 4.646399 5.373097 3.130100 4.770774 3.159156 2.540488 0.000000 7.301687 4.040711 2.265378 4.783400 3.567339 2.275935 1.093313 6.183458 5.771412 3.972225 4.416333 4.587261 5.328098 5.474021 5.780242 2.535319 4.865530 2.590465 3.151123 1.845452 0.000000 7.248100 4.129806 4.768209 2.265575 3.567642 5.704617 6.167481 1.093576 2.277205 3.925893 4.148650 4.735242 5.096129 5.586525 5.725994 4.868693 2.534882 6.287988 5.680443 6.376669 6.996675 0.000000 6.767506 2.803680 4.326259 2.244070 2.846818 5.174334 5.437959 1.094351 2.254843 3.198442 3.998039 3.578833 4.930099 4.592558 5.163107 4.807874 3.133523 6.006246 4.955622 5.346046 6.394892 1.843065 0.000000 8.668808 2.644199 3.771807 2.291329 2.945615 3.858883 4.764713 2.256829 1.095155 4.241053 5.179517 4.918751 6.457550 6.249159 6.893515 4.412415 3.155043 4.507341 3.304136 4.840956 5.788757 3.144701 2.529740 0.000000 9.043244 3.979137 4.185230 2.263367 3.590439 4.443877 5.496025 2.277858 1.093628 4.779060 5.264220 5.793312 6.564312 6.999499 7.311462 4.390981 2.503467 4.765601 4.220021 5.884410 6.357037 2.594684 3.159459 1.831376 0.000000 7.729744 0.990245 2.670770 2.636945 2.011568 2.697405 3.145554 3.231209 2.644178 3.271080 4.518372 3.677671 5.730567 5.089606 5.942223 3.666230 3.586210 3.679901 2.116342 2.926183 4.237237 4.314787 3.116008 2.066705 3.575112 0.000000 4.955585 4.171052 3.026767 2.888624 2.770685 4.520304 4.184034 3.826258 4.401105 2.189002 1.096213 3.438314 2.158974 3.919363 3.411768 2.477878 2.413336 4.969117 5.218256 4.686229 4.463720 4.013043 4.286416 5.153785 4.887583 4.773099 0.000000 4.976541 2.263667 3.804784 3.925357 2.765030 4.712864 3.970771 4.180031 4.767076 2.165420 3.424297 1.092266 3.920297 2.178110 3.422526 4.544512 4.719747 5.767763 4.702483 3.331423 4.739972 5.024386 3.547391 4.649806 5.834924 3.207863 4.339333 0.000000 2.924601 5.858631 5.138949 5.091947 4.743790 6.656218 5.891175 5.611607 6.570578 3.457654 2.184259 3.921953 1.093904 3.445721 2.177807 4.693982 4.786165 7.177420 7.358379 6.143026 5.963841 5.627721 5.750544 7.267570 7.150898 6.681549 2.492318 5.014193 0.000000 2.928355 4.713830 5.652448 5.759820 4.757890 6.811224 5.762644 5.870559 6.838216 3.454006 3.917447 2.185050 3.446095 1.094114 2.175733 6.063967 6.289109 7.775108 7.025293 5.204335 6.193343 6.397742 5.232688 6.937639 7.846600 5.690063 5.013407 2.520685 4.345343 0.000000 C13H15ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.59149999999994 AuxInfo=1/0/N:6,7,8,9,11,12,13,14,3,4,10,15,5,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:30ClOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s1s13s14;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9891834 0.2836973 0.2539157 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 7134 LenP2D= 23877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.41D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1038.43677531851 -1038.50264266233 -0.065867343818 -1038.69937311804 -0.196730455704 -1038.70303795031 -0.003664832271 -1038.72065839008 -0.017620439771 -1038.72152127133 -0.000862881256 -1038.72156536845 -0.000044097117 -1038.72157261621 -0.000007247761 -1038.72163174621 -0.000059129996 -1038.72163167396 0.000000072250 -1038.72163205840 -0.000000384445 -1038.72163228067 -0.000000222265 -1038.72163229334 -0.000000012669 -1038.72163229370 -0.000000000366 -1038.72163229378 -0.000000000075 -1038.72163229379 -0.000000000013 -1038.72163229 16 1.034456173372e+03 -4.557497058818e+03 1.425018192455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208685. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 2.94D+02 1.00D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 5.07D+01 1.27D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 4.94D-01 1.45D-01. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 5.50D-04 3.29D-03. 54 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 6.62D-08 2.42D-05. 6 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 6.38D-12 2.79D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 1.66D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 422 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.862 -0.017 111.565 0.410 -3.534 124.970 330.428 -0.360 161.023 -1.716 -12.174 258.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1667.700S 2017-05-11T13:27:47.000+02:00 -100.69629 -18.77148 -9.97643 -9.96167 -9.91848 -9.91699 -9.91541 -9.91477 -9.91460 -9.91451 -9.90869 -9.90746 -9.90702 -9.89997 -9.89941 -9.17534 -7.00101 -6.98741 -6.98710 -0.94508 -0.80468 -0.78909 -0.78079 -0.75762 -0.69324 -0.68444 -0.62972 -0.56479 -0.54646 -0.54469 -0.53573 -0.52773 -0.51176 -0.46527 -0.46112 -0.45695 -0.43615 -0.41843 -0.41414 -0.40865 -0.38350 -0.38264 -0.36024 -0.34932 -0.33734 -0.33137 -0.32433 -0.32260 -0.31637 -0.29076 -0.28384 -0.27230 -0.26261 -0.26209 -0.25563 -0.25302 -0.23478 -0.23092 -0.21137 -0.04513 -0.03949 -0.00869 0.02454 0.06417 0.07027 0.08304 0.08595 0.09481 0.10086 0.10276 0.10985 0.11015 0.12510 0.13914 0.14087 0.14854 0.15069 0.15167 0.16840 0.17860 0.20135 0.20681 0.21461 0.22231 0.22382 0.23985 0.24950 0.25251 0.25582 0.26182 0.26959 0.27748 0.28116 0.28428 0.29806 0.30012 0.30160 0.30655 0.32052 0.33283 0.34066 0.34501 0.36061 0.36308 0.36464 0.37253 0.37499 0.38919 0.40356 0.40812 0.41303 0.41489 0.42010 0.42738 0.43888 0.44964 0.46068 0.46804 0.47313 0.48844 0.50361 0.51862 0.51888 0.54061 0.55632 0.57811 0.61384 0.61918 0.63714 0.64072 0.69235 0.69965 0.71152 0.74641 0.75183 0.79606 0.81019 0.82213 0.84509 0.86501 0.89444 0.89925 0.92621 0.94303 0.95388 0.96994 0.97067 0.99126 1.00734 1.01918 1.05254 1.05909 1.09293 1.11564 1.12376 1.12975 1.16464 1.20285 1.20866 1.22615 1.26255 1.27837 1.29465 1.30207 1.31906 1.38633 1.39643 1.48479 1.79983 5.88170 5.91258 5.91718 8.81212 22.29349 22.46910 22.49596 22.53680 22.57114 22.60708 22.62940 22.63202 22.64752 22.66058 22.68048 22.70104 22.77946 41.56288 217.71360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.068574 -0.484379 -0.172958 -0.172847 0.124062 -0.522502 -0.491847 -0.484190 -0.534383 0.455061 -0.367576 -0.390585 -0.241819 -0.206616 -0.111282 0.232259 0.223039 0.243696 0.203717 0.245208 0.237442 0.236587 0.247464 0.208692 0.244193 0.332922 0.221188 0.290660 0.251214 0.252155 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O C C C C C C C C C C C C C -0.068574 -0.151457 0.059301 0.050192 0.124062 -0.075089 -0.009198 -0.000139 -0.081498 0.455061 -0.146388 -0.099926 0.009395 0.045539 -0.111282 0.00000 -1.48389036e+00 3.76926557e-02 -4.97637354e-01 2.00862295e+02 -1.73226429e-02 1.11565126e+02 4.10159965e-01 -3.53360806e+00 1.24969975e+02 -4.4204 0.0008 0.0016 0.0020 10.8495 19.0886 32.8927 40.9301 55.2728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3659 40.7077 55.1892 74.0971 128.3379 147.9792 151.7480 245.0393 261.1476 269.4889 302.4152 317.4428 353.2381 377.7654 394.7293 408.4087 432.9884 464.3505 502.8699 563.0288 625.5612 630.0472 705.1641 715.2518 771.9814 778.7827 802.9359 806.1423 823.2427 833.8192 848.5746 856.0536 903.5890 918.0544 944.5987 964.4021 978.9483 983.6677 1002.6494 1028.6951 1040.2372 1049.0727 1069.7576 1073.9440 1081.8276 1082.8579 1099.8535 1103.9019 1108.2721 1149.5002 1159.8662 1162.9915 1174.7181 1186.8913 1212.5313 1236.2780 1289.9666 1300.0197 1359.0503 1369.1936 1371.8895 1390.2377 1433.2707 1442.1991 1466.6994 1475.8053 1477.5582 1586.1251 1600.2590 3080.9502 3093.0453 3100.2462 3102.5500 3109.1013 3113.2580 3130.7003 3159.5228 3167.7891 3181.1613 3186.0220 3188.1955 3209.4279 3211.6588 3569.9190 3.9425 3.4384 3.0933 3.6105 3.6507 3.3674 4.5545 4.8248 6.5889 5.0327 4.4142 4.2223 1.8061 3.4648 1.5859 2.8138 4.6537 5.8961 2.9865 2.6070 6.6604 2.9796 4.7128 3.7010 1.0825 1.1124 1.4160 1.5643 1.2937 1.4402 2.7128 2.6722 3.5252 3.7178 1.3748 3.4436 1.3992 2.4386 3.8444 2.9625 1.2411 1.2264 1.2765 2.6407 1.3206 1.4631 1.2159 1.1765 1.3330 1.7682 1.3937 1.4193 2.3969 1.1623 1.7575 2.0375 1.4993 1.5746 1.9028 1.9262 3.7742 3.3777 1.1009 1.0979 1.3158 2.3940 1.3252 7.8044 6.3069 1.0569 1.0529 1.0658 1.0604 1.0832 1.0883 1.0888 1.0900 1.0953 1.1139 1.0951 1.1155 1.1149 1.1153 1.0647 0.0024 0.0034 0.0056 0.0117 0.0354 0.0434 0.0618 0.1707 0.2647 0.2153 0.2379 0.2507 0.1328 0.2913 0.1456 0.2765 0.5140 0.7490 0.4450 0.4869 1.5356 0.6969 1.3807 1.1155 0.3801 0.3975 0.5379 0.5989 0.5166 0.5899 1.1509 1.1538 1.6958 1.8462 0.7228 1.8870 0.7901 1.3902 2.2771 1.8470 0.7913 0.7952 0.8607 1.7945 0.9106 1.0108 0.8666 0.8447 0.9646 1.3765 1.1047 1.1310 1.9488 0.9647 1.5224 1.8347 1.4699 1.5679 2.0707 2.1276 4.1851 3.8464 1.3325 1.3454 1.6677 3.0721 1.7045 11.5682 9.5158 5.9111 5.9347 6.0353 6.0137 6.1694 6.2148 6.2878 6.4108 6.4758 6.6414 6.5496 6.6803 6.7659 6.7779 7.9944 0.1291 0.0038 0.0275 0.2165 0.7172 0.0752 0.0430 0.4564 0.4225 20.8155 1.7059 10.8466 59.7115 0.8600 111.5430 5.2185 2.3242 33.1930 2.2704 33.7760 0.3095 1.1665 10.4163 2.4981 0.2899 1.7955 3.1633 7.9891 45.1740 3.4523 38.3868 19.9840 12.1125 54.4865 0.8690 34.2893 6.9006 28.3699 22.5167 27.0778 39.2433 26.2500 14.0271 32.2721 9.6983 0.1769 0.5424 5.3341 8.1990 41.4980 1.0758 0.7208 7.5261 0.2499 3.6347 1.1425 2.9954 19.5177 6.4248 1.7041 11.7991 10.0009 9.9720 9.1033 3.9238 84.6608 4.4573 1.8517 6.6666 21.3801 27.3796 17.4483 6.9692 2.9039 7.4787 16.1032 2.7107 4.7830 9.4841 1.3159 5.5732 19.2760 17.6829 1.7133 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 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